Available Functionalities
The below table, taken from (https://doi.org/10.1063/5.0004792) summarizes the main functionalities of the BigDFT-suite.
Feature |
Cubic |
Linear |
Fragment |
---|---|---|---|
Parallelization |
|||
MPI |
o |
o |
o |
OpenMP |
o |
o |
o |
GPU |
o |
x |
x |
Pseudopotentials |
|||
GTH/HGH |
o |
o |
o |
Trouiller Martin norm-conserving |
TBD |
TBD |
TBD |
PAW |
o |
TBD |
TBD |
Boundary Conditions |
|||
Free/wire/surface/periodic |
o |
o |
o |
Non-orthorhombic cells |
TBD |
TBD |
TBD |
Electronic Structure |
|||
k-points |
o |
x |
x |
Metals |
o |
o |
o |
Spin Polarization |
o |
o |
o |
Functionals |
|||
Semi-local Functionals |
o |
o |
o |
Hybrid Functionals |
o |
TBD |
TBD |
Environments |
|||
Empirical van der Waals |
o |
o |
o |
Explicit Charges |
o |
o |
o |
External Electric Field |
o |
o |
o |
Electrostatic Embedding |
o |
o |
o |
Dynamics |
|||
Geometry Optimization |
o |
o |
o |
Molecular Dynamics |
o |
o |
o |
Post Processing |
|||
Projected Density of States |
o |
o |
o |
Charge Analysis |
o |
o |
o |
Excitations |
|||
Time-dependent DFT |
o |
x |
x |
Constrained DFT |
TBD |
TBD |
o |